GENERAL INFO

Title: 000240587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1685.38235835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 -0.1411 -0.5562 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2286 -77.9600 -72.2481 -0.2408 -3.7480 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -1685.38231767 Eh
Zero-point correction 0.089001 Eh
Thermal correction to Energy 0.098572 Eh
Thermal correction to Enthalpy 0.099516 Eh
Thermal correction to Gibbs Free Energy 0.052696 Eh
Sum of electronic and zero-point Energies -1685.293317 Eh
Sum of electronic and thermal Energies -1685.283746 Eh
Sum of electronic and thermal Enthalpies -1685.282802 Eh
Sum of electronic and thermal Free Energies -1685.329622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2130 0.0042 0.5509 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6905 -77.9957 -72.3326 -0.0052 -3.6132 0.0042

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